methanal; N-methyl-3-[[4-[3-[[2-oxidanylidene-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]piperazin-1-yl]methyl]-4-phenyl-N-(phenylmethyl)quinoline-2-carboxamide; technetium-99(4+)

Systemtic Name: methanal; N-methyl-3-[[4-[3-[[2-oxidanylidene-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]piperazin-1-yl]methyl]-4-phenyl-N-(phenylmethyl)quinoline-2-carboxamide; technetium-99(4+) Openeye Name: N-benzyl-N-methyl-3-[[4-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]piperazin-1-yl]methyl]-4-phenyl-quinoline-2-carboxamide; formaldehyde; technetium-99(4+) CAS Name: formaldehyde; 3-[[4-[3-[2-mercaptoethyl-[2-(2-mercaptoethylamino)-2-oxoethyl]amino]propyl]-1-piperazinyl]methyl]-N-methyl-4-phenyl-N-(phenylmethyl)-2-quinolinecarboxamide; technetium-99(4+) IUPAC Name: N-benzyl-N-methyl-3-[[4-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]piperazin-1-yl]methyl]-4-phenylquinoline-2-carboxamide; formaldehyde; technetium-99(4+) Traditional Name: N-benzyl-3-[[4-[3-[[2-keto-2-(2-mercaptoethylamino)ethyl]-(2-mercaptoethyl)amino]propyl]piperazino]methyl]-N-methyl-4-phenyl-quinaldamide; formaldehyde; technetium-99(4+) Formula: C39H50N6O3S2Tc+4 MolecularWeight: 813.888955

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC=CC=C1)C(=O)C2=NC3=CC=CC=C3C(=C2CN4CCN(CC4)CCCN(CCS)CC(=O)NCCS)C5=CC=CC=C5.C=O.[Tc+4]

Isomeric SMILES

CN(CC1=CC=CC=C1)C(=O)C2=NC3=CC=CC=C3C(=C2CN4CCN(CC4)CCCN(CCS)CC(=O)NCCS)C5=CC=CC=C5.C=O.[99Tc+4]

InChI

InChI=1S/C38H48N6O2S2.CH2O.Tc/c1-41(27-30-11-4-2-5-12-30)38(46)37-33(36(31-13-6-3-7-14-31)32-15-8-9-16-34(32)40-37)28-44-22-20-42(21-23-44)18-10-19-43(24-26-48)29-35(45)39-17-25-47;1-2;/h2-9,11-16,47-48H,10,17-29H2,1H3,(H,39,45);1H2;/q;;+4/i;;1+1